(2-{2-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 465433
• 分子式: C19H24ClFN4O
• 平均质量: 378.8714632
• 单一同位素质量: 378.16226731
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cc(Cl)ccc1F)C
• InChI: InChI=1S/C19H24ClFN4O/c1-23(2)10-11-24-9-7-22-18(24)14-4-3-8-25(13-14)19(26)16-12-15(20)5-6-17(16)21/h5-7,9,12,14H,3-4,8,10-11,13H2,1-2H3
• InChIKey: JUAHIWPEDYLZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.794272
• LogD (pH = 7.4): 1.1612008
• Log P: 2.6905098
• 摩尔折射率: 101.9045 cm^3
• 极化性: 38.421944 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5